USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 256 hydrogens (16 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 3 ASNHD21 : A 3 ASN ND2 : A 300 NAG C1 :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ 146:sc= 0.178 (180deg=0) USER MOD Set 1.2: A 14 GLN : amide:sc= 0.208 K(o=0.15,f=-3.1) USER MOD Set 1.3: A 18 LYS NZ :NH3+ 157:sc= -0.232 (180deg=-0.767) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 20 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.14) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 300 NAG O3 : rot 147:sc= 0.00373 USER MOD Single : A 300 NAG O4 : rot 160:sc= 0.0041 USER MOD Single : A 300 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.150 -15.763 8.598 1.00 0.00 N ATOM 2 CA CYS A 1 4.369 -15.458 7.830 1.00 0.00 C ATOM 3 C CYS A 1 5.527 -16.379 8.204 1.00 0.00 C ATOM 4 O CYS A 1 5.996 -17.138 7.358 1.00 0.00 O ATOM 5 CB CYS A 1 4.769 -13.987 7.978 1.00 0.00 C ATOM 6 SG CYS A 1 3.719 -12.849 7.037 1.00 0.00 S ATOM 0 H1 CYS A 1 2.389 -15.114 8.313 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.858 -16.743 8.411 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.341 -15.647 9.614 1.00 0.00 H new ATOM 0 HA CYS A 1 4.135 -15.640 6.781 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.732 -13.714 9.033 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.803 -13.866 7.654 1.00 0.00 H new ATOM 13 N SER A 2 5.985 -16.283 9.460 1.00 0.00 N ATOM 14 CA SER A 2 7.107 -17.021 10.036 1.00 0.00 C ATOM 15 C SER A 2 8.453 -16.459 9.571 1.00 0.00 C ATOM 16 O SER A 2 9.285 -16.106 10.405 1.00 0.00 O ATOM 17 CB SER A 2 7.001 -18.536 9.803 1.00 0.00 C ATOM 18 OG SER A 2 5.728 -19.008 10.191 1.00 0.00 O ATOM 0 H SER A 2 5.555 -15.651 10.136 1.00 0.00 H new ATOM 0 HA SER A 2 7.053 -16.876 11.115 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.174 -18.761 8.751 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.775 -19.052 10.370 1.00 0.00 H new ATOM 0 HG SER A 2 5.676 -19.974 10.035 1.00 0.00 H new ATOM 24 N ASN A 3 8.671 -16.381 8.251 1.00 0.00 N ATOM 25 CA ASN A 3 9.918 -15.905 7.671 1.00 0.00 C ATOM 26 C ASN A 3 10.178 -14.433 7.995 1.00 0.00 C ATOM 27 O ASN A 3 11.302 -14.084 8.353 1.00 0.00 O ATOM 28 CB ASN A 3 9.964 -16.184 6.163 1.00 0.00 C ATOM 29 CG ASN A 3 8.897 -15.464 5.337 1.00 0.00 C ATOM 30 OD1 ASN A 3 9.105 -14.327 4.914 1.00 0.00 O ATOM 31 ND2 ASN A 3 7.793 -16.165 5.046 1.00 0.00 N ATOM 0 H ASN A 3 7.975 -16.651 7.556 1.00 0.00 H new ATOM 0 HA ASN A 3 10.731 -16.466 8.132 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.946 -15.899 5.786 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.861 -17.257 6.005 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.671 -17.105 5.424 1.00 0.00 H new ATOM 37 N LEU A 4 9.147 -13.584 7.876 1.00 0.00 N ATOM 38 CA LEU A 4 9.222 -12.151 8.134 1.00 0.00 C ATOM 39 C LEU A 4 10.340 -11.511 7.303 1.00 0.00 C ATOM 40 O LEU A 4 11.221 -10.844 7.843 1.00 0.00 O ATOM 41 CB LEU A 4 9.369 -11.875 9.642 1.00 0.00 C ATOM 42 CG LEU A 4 8.232 -12.467 10.494 1.00 0.00 C ATOM 43 CD1 LEU A 4 8.581 -12.310 11.979 1.00 0.00 C ATOM 44 CD2 LEU A 4 6.891 -11.777 10.219 1.00 0.00 C ATOM 0 H LEU A 4 8.217 -13.890 7.590 1.00 0.00 H new ATOM 0 HA LEU A 4 8.288 -11.685 7.820 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.319 -12.284 9.986 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.408 -10.798 9.803 1.00 0.00 H new ATOM 0 HG LEU A 4 8.129 -13.519 10.230 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.779 -12.728 12.587 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.511 -12.838 12.192 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.702 -11.253 12.215 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.117 -12.226 10.841 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.974 -10.715 10.452 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.628 -11.899 9.168 1.00 0.00 H new ATOM 56 N SER A 5 10.300 -11.734 5.983 1.00 0.00 N ATOM 57 CA SER A 5 11.295 -11.244 5.040 1.00 0.00 C ATOM 58 C SER A 5 10.635 -11.101 3.670 1.00 0.00 C ATOM 59 O SER A 5 10.429 -9.985 3.200 1.00 0.00 O ATOM 60 CB SER A 5 12.499 -12.194 5.013 1.00 0.00 C ATOM 61 OG SER A 5 13.445 -11.752 4.064 1.00 0.00 O ATOM 0 H SER A 5 9.556 -12.272 5.539 1.00 0.00 H new ATOM 0 HA SER A 5 11.670 -10.266 5.343 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.958 -12.240 6.001 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.170 -13.204 4.767 1.00 0.00 H new ATOM 0 HG SER A 5 14.210 -12.364 4.056 1.00 0.00 H new ATOM 67 N THR A 6 10.265 -12.231 3.056 1.00 0.00 N ATOM 68 CA THR A 6 9.416 -12.269 1.873 1.00 0.00 C ATOM 69 C THR A 6 8.048 -11.680 2.226 1.00 0.00 C ATOM 70 O THR A 6 7.505 -10.877 1.471 1.00 0.00 O ATOM 71 CB THR A 6 9.293 -13.723 1.398 1.00 0.00 C ATOM 72 OG1 THR A 6 10.574 -14.241 1.110 1.00 0.00 O ATOM 73 CG2 THR A 6 8.406 -13.862 0.157 1.00 0.00 C ATOM 0 H THR A 6 10.554 -13.155 3.377 1.00 0.00 H new ATOM 0 HA THR A 6 9.847 -11.678 1.065 1.00 0.00 H new ATOM 0 HB THR A 6 8.824 -14.285 2.206 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.491 -15.170 0.809 1.00 0.00 H new ATOM 0 HG21 THR A 6 8.353 -14.910 -0.137 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.404 -13.497 0.383 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.829 -13.277 -0.660 1.00 0.00 H new ATOM 81 N CYS A 7 7.525 -12.064 3.398 1.00 0.00 N ATOM 82 CA CYS A 7 6.336 -11.498 4.014 1.00 0.00 C ATOM 83 C CYS A 7 6.447 -9.976 4.135 1.00 0.00 C ATOM 84 O CYS A 7 5.559 -9.268 3.670 1.00 0.00 O ATOM 85 CB CYS A 7 6.151 -12.154 5.385 1.00 0.00 C ATOM 86 SG CYS A 7 4.995 -11.346 6.527 1.00 0.00 S ATOM 0 H CYS A 7 7.941 -12.808 3.958 1.00 0.00 H new ATOM 0 HA CYS A 7 5.465 -11.698 3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.814 -13.179 5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.126 -12.209 5.870 1.00 0.00 H new ATOM 91 N VAL A 8 7.524 -9.480 4.759 1.00 0.00 N ATOM 92 CA VAL A 8 7.739 -8.057 5.001 1.00 0.00 C ATOM 93 C VAL A 8 7.743 -7.274 3.683 1.00 0.00 C ATOM 94 O VAL A 8 6.999 -6.304 3.551 1.00 0.00 O ATOM 95 CB VAL A 8 9.029 -7.859 5.818 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.457 -6.387 5.882 1.00 0.00 C ATOM 97 CG2 VAL A 8 8.819 -8.365 7.250 1.00 0.00 C ATOM 0 H VAL A 8 8.278 -10.069 5.113 1.00 0.00 H new ATOM 0 HA VAL A 8 6.914 -7.657 5.590 1.00 0.00 H new ATOM 0 HB VAL A 8 9.814 -8.424 5.316 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.371 -6.299 6.469 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.636 -6.016 4.873 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.668 -5.799 6.350 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.735 -8.223 7.824 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.007 -7.808 7.717 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.566 -9.425 7.228 1.00 0.00 H new ATOM 107 N LEU A 9 8.554 -7.713 2.711 1.00 0.00 N ATOM 108 CA LEU A 9 8.619 -7.136 1.372 1.00 0.00 C ATOM 109 C LEU A 9 7.240 -7.128 0.704 1.00 0.00 C ATOM 110 O LEU A 9 6.875 -6.147 0.058 1.00 0.00 O ATOM 111 CB LEU A 9 9.627 -7.919 0.516 1.00 0.00 C ATOM 112 CG LEU A 9 11.088 -7.710 0.951 1.00 0.00 C ATOM 113 CD1 LEU A 9 11.966 -8.799 0.323 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.619 -6.336 0.523 1.00 0.00 C ATOM 0 H LEU A 9 9.195 -8.496 2.842 1.00 0.00 H new ATOM 0 HA LEU A 9 8.951 -6.101 1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.389 -8.981 0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.519 -7.618 -0.526 1.00 0.00 H new ATOM 0 HG LEU A 9 11.122 -7.766 2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.002 -8.653 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.624 -9.779 0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.898 -8.740 -0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.653 -6.228 0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.570 -6.249 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.012 -5.553 0.978 1.00 0.00 H new ATOM 126 N GLY A 10 6.475 -8.214 0.871 1.00 0.00 N ATOM 127 CA GLY A 10 5.130 -8.350 0.342 1.00 0.00 C ATOM 128 C GLY A 10 4.193 -7.279 0.898 1.00 0.00 C ATOM 129 O GLY A 10 3.529 -6.589 0.129 1.00 0.00 O ATOM 0 H GLY A 10 6.789 -9.034 1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.158 -8.280 -0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.740 -9.338 0.588 1.00 0.00 H new ATOM 133 N LYS A 11 4.135 -7.147 2.230 1.00 0.00 N ATOM 134 CA LYS A 11 3.215 -6.251 2.915 1.00 0.00 C ATOM 135 C LYS A 11 3.532 -4.779 2.650 1.00 0.00 C ATOM 136 O LYS A 11 2.608 -4.009 2.395 1.00 0.00 O ATOM 137 CB LYS A 11 3.199 -6.546 4.421 1.00 0.00 C ATOM 138 CG LYS A 11 2.566 -7.901 4.780 1.00 0.00 C ATOM 139 CD LYS A 11 1.123 -8.104 4.289 1.00 0.00 C ATOM 140 CE LYS A 11 0.178 -6.978 4.724 1.00 0.00 C ATOM 141 NZ LYS A 11 -1.211 -7.266 4.331 1.00 0.00 N ATOM 0 H LYS A 11 4.738 -7.671 2.865 1.00 0.00 H new ATOM 0 HA LYS A 11 2.220 -6.437 2.510 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.222 -6.522 4.798 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.652 -5.753 4.932 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.188 -8.695 4.366 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.583 -8.015 5.864 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.121 -8.172 3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.746 -9.054 4.668 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.234 -6.851 5.805 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.498 -6.038 4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.861 -6.886 5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.411 -6.821 3.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.344 -8.295 4.254 1.00 0.00 H new ATOM 155 N LEU A 12 4.810 -4.374 2.705 1.00 0.00 N ATOM 156 CA LEU A 12 5.179 -2.986 2.449 1.00 0.00 C ATOM 157 C LEU A 12 4.902 -2.595 0.994 1.00 0.00 C ATOM 158 O LEU A 12 4.465 -1.476 0.739 1.00 0.00 O ATOM 159 CB LEU A 12 6.605 -2.670 2.930 1.00 0.00 C ATOM 160 CG LEU A 12 7.751 -3.328 2.143 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.225 -2.469 0.962 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.946 -3.535 3.080 1.00 0.00 C ATOM 0 H LEU A 12 5.595 -4.988 2.923 1.00 0.00 H new ATOM 0 HA LEU A 12 4.535 -2.346 3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.745 -1.589 2.899 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.689 -2.972 3.974 1.00 0.00 H new ATOM 0 HG LEU A 12 7.371 -4.271 1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.035 -2.981 0.442 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.396 -2.308 0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.582 -1.508 1.331 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.763 -4.001 2.530 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.274 -2.571 3.470 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.652 -4.180 3.908 1.00 0.00 H new ATOM 174 N SER A 13 5.104 -3.520 0.045 1.00 0.00 N ATOM 175 CA SER A 13 4.754 -3.298 -1.351 1.00 0.00 C ATOM 176 C SER A 13 3.237 -3.143 -1.504 1.00 0.00 C ATOM 177 O SER A 13 2.778 -2.227 -2.184 1.00 0.00 O ATOM 178 CB SER A 13 5.289 -4.449 -2.208 1.00 0.00 C ATOM 179 OG SER A 13 4.984 -4.224 -3.568 1.00 0.00 O ATOM 0 H SER A 13 5.513 -4.436 0.230 1.00 0.00 H new ATOM 0 HA SER A 13 5.215 -2.373 -1.696 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.368 -4.538 -2.079 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.850 -5.391 -1.880 1.00 0.00 H new ATOM 0 HG SER A 13 5.331 -4.964 -4.108 1.00 0.00 H new ATOM 185 N GLN A 14 2.472 -4.036 -0.862 1.00 0.00 N ATOM 186 CA GLN A 14 1.018 -4.077 -0.926 1.00 0.00 C ATOM 187 C GLN A 14 0.403 -2.767 -0.431 1.00 0.00 C ATOM 188 O GLN A 14 -0.423 -2.185 -1.128 1.00 0.00 O ATOM 189 CB GLN A 14 0.505 -5.272 -0.110 1.00 0.00 C ATOM 190 CG GLN A 14 -1.000 -5.496 -0.297 1.00 0.00 C ATOM 191 CD GLN A 14 -1.543 -6.480 0.736 1.00 0.00 C ATOM 192 OE1 GLN A 14 -2.341 -6.105 1.593 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.108 -7.741 0.661 1.00 0.00 N ATOM 0 H GLN A 14 2.865 -4.767 -0.269 1.00 0.00 H new ATOM 0 HA GLN A 14 0.715 -4.200 -1.966 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.044 -6.171 -0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.718 -5.107 0.946 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.526 -4.545 -0.209 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.192 -5.875 -1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.445 -8.009 -0.067 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.439 -8.435 1.331 1.00 0.00 H new ATOM 202 N GLU A 15 0.784 -2.315 0.771 1.00 0.00 N ATOM 203 CA GLU A 15 0.191 -1.147 1.410 1.00 0.00 C ATOM 204 C GLU A 15 0.540 0.148 0.671 1.00 0.00 C ATOM 205 O GLU A 15 -0.317 1.019 0.540 1.00 0.00 O ATOM 206 CB GLU A 15 0.559 -1.101 2.899 1.00 0.00 C ATOM 207 CG GLU A 15 2.014 -0.704 3.153 1.00 0.00 C ATOM 208 CD GLU A 15 2.408 -0.944 4.608 1.00 0.00 C ATOM 209 OE1 GLU A 15 2.615 -2.127 4.954 1.00 0.00 O ATOM 210 OE2 GLU A 15 2.493 0.059 5.349 1.00 0.00 O ATOM 0 H GLU A 15 1.517 -2.757 1.326 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.893 -1.239 1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.097 -0.393 3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.375 -2.080 3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.669 -1.277 2.497 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.155 0.348 2.904 1.00 0.00 H new ATOM 217 N LEU A 16 1.777 0.274 0.171 1.00 0.00 N ATOM 218 CA LEU A 16 2.198 1.433 -0.608 1.00 0.00 C ATOM 219 C LEU A 16 1.453 1.492 -1.943 1.00 0.00 C ATOM 220 O LEU A 16 1.070 2.575 -2.374 1.00 0.00 O ATOM 221 CB LEU A 16 3.717 1.414 -0.831 1.00 0.00 C ATOM 222 CG LEU A 16 4.532 1.672 0.449 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.014 1.398 0.165 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.386 3.115 0.951 1.00 0.00 C ATOM 0 H LEU A 16 2.508 -0.426 0.298 1.00 0.00 H new ATOM 0 HA LEU A 16 1.948 2.331 -0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.003 0.447 -1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.976 2.168 -1.574 1.00 0.00 H new ATOM 0 HG LEU A 16 4.149 1.006 1.222 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.597 1.579 1.068 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.139 0.361 -0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.361 2.059 -0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.979 3.247 1.856 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.736 3.805 0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.338 3.319 1.171 1.00 0.00 H new ATOM 236 N HIS A 17 1.227 0.341 -2.589 1.00 0.00 N ATOM 237 CA HIS A 17 0.448 0.259 -3.817 1.00 0.00 C ATOM 238 C HIS A 17 -1.023 0.608 -3.563 1.00 0.00 C ATOM 239 O HIS A 17 -1.626 1.337 -4.349 1.00 0.00 O ATOM 240 CB HIS A 17 0.591 -1.143 -4.418 1.00 0.00 C ATOM 241 CG HIS A 17 -0.217 -1.330 -5.675 1.00 0.00 C ATOM 242 ND1 HIS A 17 -1.489 -1.882 -5.666 1.00 0.00 N ATOM 243 CD2 HIS A 17 0.031 -1.010 -6.988 1.00 0.00 C ATOM 244 CE1 HIS A 17 -1.935 -1.875 -6.933 1.00 0.00 C ATOM 245 NE2 HIS A 17 -1.053 -1.355 -7.790 1.00 0.00 N ATOM 0 H HIS A 17 1.583 -0.559 -2.268 1.00 0.00 H new ATOM 0 HA HIS A 17 0.831 0.989 -4.530 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.642 -1.333 -4.637 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.280 -1.882 -3.680 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.941 -0.554 -7.348 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.904 -2.250 -7.227 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.151 -1.238 -8.799 1.00 0.00 H new ATOM 253 N LYS A 18 -1.596 0.074 -2.477 1.00 0.00 N ATOM 254 CA LYS A 18 -2.997 0.234 -2.116 1.00 0.00 C ATOM 255 C LYS A 18 -3.307 1.700 -1.812 1.00 0.00 C ATOM 256 O LYS A 18 -4.149 2.303 -2.475 1.00 0.00 O ATOM 257 CB LYS A 18 -3.310 -0.677 -0.918 1.00 0.00 C ATOM 258 CG LYS A 18 -4.796 -0.662 -0.539 1.00 0.00 C ATOM 259 CD LYS A 18 -5.082 -1.343 0.808 1.00 0.00 C ATOM 260 CE LYS A 18 -4.669 -2.820 0.875 1.00 0.00 C ATOM 261 NZ LYS A 18 -3.259 -2.992 1.268 1.00 0.00 N ATOM 0 H LYS A 18 -1.076 -0.497 -1.810 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.633 -0.059 -2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.009 -1.698 -1.154 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.717 -0.360 -0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.144 0.370 -0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.369 -1.161 -1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.561 -0.797 1.595 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.148 -1.267 1.020 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.308 -3.341 1.588 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.831 -3.284 -0.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.125 -3.941 1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.650 -2.882 0.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.006 -2.274 1.977 1.00 0.00 H new ATOM 275 N LEU A 19 -2.632 2.262 -0.802 1.00 0.00 N ATOM 276 CA LEU A 19 -2.852 3.621 -0.336 1.00 0.00 C ATOM 277 C LEU A 19 -2.287 4.611 -1.353 1.00 0.00 C ATOM 278 O LEU A 19 -3.031 5.427 -1.890 1.00 0.00 O ATOM 279 CB LEU A 19 -2.209 3.817 1.046 1.00 0.00 C ATOM 280 CG LEU A 19 -2.723 2.837 2.116 1.00 0.00 C ATOM 281 CD1 LEU A 19 -1.934 3.050 3.412 1.00 0.00 C ATOM 282 CD2 LEU A 19 -4.220 3.015 2.393 1.00 0.00 C ATOM 0 H LEU A 19 -1.906 1.769 -0.282 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.922 3.803 -0.237 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.129 3.705 0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.396 4.837 1.382 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.578 1.824 1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.293 2.359 4.174 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.875 2.868 3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.072 4.075 3.757 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.536 2.302 3.154 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.407 4.029 2.746 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.783 2.840 1.476 1.00 0.00 H new ATOM 294 N GLN A 20 -0.976 4.524 -1.611 1.00 0.00 N ATOM 295 CA GLN A 20 -0.239 5.368 -2.544 1.00 0.00 C ATOM 296 C GLN A 20 -0.441 6.856 -2.229 1.00 0.00 C ATOM 297 O GLN A 20 -0.678 7.667 -3.123 1.00 0.00 O ATOM 298 CB GLN A 20 -0.606 4.976 -3.988 1.00 0.00 C ATOM 299 CG GLN A 20 0.443 5.402 -5.024 1.00 0.00 C ATOM 300 CD GLN A 20 1.753 4.632 -4.864 1.00 0.00 C ATOM 301 OE1 GLN A 20 1.855 3.484 -5.291 1.00 0.00 O ATOM 302 NE2 GLN A 20 2.760 5.262 -4.252 1.00 0.00 N ATOM 0 H GLN A 20 -0.381 3.834 -1.154 1.00 0.00 H new ATOM 0 HA GLN A 20 0.832 5.201 -2.431 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.738 3.895 -4.040 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.564 5.427 -4.246 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.048 5.240 -6.027 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.636 6.470 -4.926 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.634 6.215 -3.912 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.655 4.790 -4.125 1.00 0.00 H new ATOM 311 N THR A 21 -0.352 7.195 -0.937 1.00 0.00 N ATOM 312 CA THR A 21 -0.550 8.533 -0.395 1.00 0.00 C ATOM 313 C THR A 21 -1.924 9.093 -0.790 1.00 0.00 C ATOM 314 O THR A 21 -2.021 10.224 -1.262 1.00 0.00 O ATOM 315 CB THR A 21 0.631 9.452 -0.770 1.00 0.00 C ATOM 316 OG1 THR A 21 1.850 8.751 -0.625 1.00 0.00 O ATOM 317 CG2 THR A 21 0.699 10.692 0.132 1.00 0.00 C ATOM 0 H THR A 21 -0.130 6.510 -0.214 1.00 0.00 H new ATOM 0 HA THR A 21 -0.558 8.480 0.694 1.00 0.00 H new ATOM 0 HB THR A 21 0.475 9.766 -1.802 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.596 9.339 -0.866 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.544 11.312 -0.166 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.223 11.264 0.034 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.824 10.381 1.169 1.00 0.00 H new ATOM 325 N TYR A 22 -2.980 8.295 -0.557 1.00 0.00 N ATOM 326 CA TYR A 22 -4.389 8.679 -0.632 1.00 0.00 C ATOM 327 C TYR A 22 -4.712 9.614 -1.812 1.00 0.00 C ATOM 328 O TYR A 22 -5.007 10.788 -1.594 1.00 0.00 O ATOM 329 CB TYR A 22 -4.851 9.229 0.733 1.00 0.00 C ATOM 330 CG TYR A 22 -3.958 10.281 1.376 1.00 0.00 C ATOM 331 CD1 TYR A 22 -2.878 9.879 2.186 1.00 0.00 C ATOM 332 CD2 TYR A 22 -4.205 11.654 1.184 1.00 0.00 C ATOM 333 CE1 TYR A 22 -2.010 10.837 2.735 1.00 0.00 C ATOM 334 CE2 TYR A 22 -3.333 12.612 1.727 1.00 0.00 C ATOM 335 CZ TYR A 22 -2.235 12.204 2.503 1.00 0.00 C ATOM 336 OH TYR A 22 -1.396 13.137 3.040 1.00 0.00 O ATOM 0 H TYR A 22 -2.861 7.315 -0.298 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.970 7.783 -0.849 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.847 9.655 0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.945 8.392 1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.717 8.830 2.386 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.068 11.971 0.617 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.169 10.523 3.336 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.507 13.663 1.548 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.695 14.034 2.781 1.00 0.00 H new ATOM 346 N PRO A 23 -4.670 9.127 -3.066 1.00 0.00 N ATOM 347 CA PRO A 23 -4.972 9.935 -4.239 1.00 0.00 C ATOM 348 C PRO A 23 -6.427 10.406 -4.186 1.00 0.00 C ATOM 349 O PRO A 23 -6.687 11.604 -4.287 1.00 0.00 O ATOM 350 CB PRO A 23 -4.666 9.052 -5.452 1.00 0.00 C ATOM 351 CG PRO A 23 -4.796 7.628 -4.915 1.00 0.00 C ATOM 352 CD PRO A 23 -4.373 7.758 -3.452 1.00 0.00 C ATOM 0 HA PRO A 23 -4.372 10.844 -4.292 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.366 9.237 -6.267 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.666 9.242 -5.842 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.817 7.256 -5.006 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -4.154 6.934 -5.458 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.915 7.050 -2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.311 7.541 -3.333 1.00 0.00 H new ATOM 360 N ARG A 24 -7.357 9.472 -3.946 1.00 0.00 N ATOM 361 CA ARG A 24 -8.700 9.788 -3.491 1.00 0.00 C ATOM 362 C ARG A 24 -8.585 10.050 -1.987 1.00 0.00 C ATOM 363 O ARG A 24 -8.457 9.114 -1.199 1.00 0.00 O ATOM 364 CB ARG A 24 -9.645 8.623 -3.831 1.00 0.00 C ATOM 365 CG ARG A 24 -11.133 9.004 -3.801 1.00 0.00 C ATOM 366 CD ARG A 24 -11.604 9.515 -2.436 1.00 0.00 C ATOM 367 NE ARG A 24 -13.065 9.661 -2.387 1.00 0.00 N ATOM 368 CZ ARG A 24 -13.938 8.699 -2.041 1.00 0.00 C ATOM 369 NH1 ARG A 24 -13.527 7.457 -1.742 1.00 0.00 N ATOM 370 NH2 ARG A 24 -15.246 8.987 -1.994 1.00 0.00 N ATOM 0 H ARG A 24 -7.189 8.473 -4.065 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.121 10.666 -3.981 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.397 8.243 -4.822 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.473 7.810 -3.126 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.319 9.772 -4.552 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.728 8.135 -4.080 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.281 8.824 -1.657 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.135 10.476 -2.225 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.451 10.572 -2.637 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.534 7.227 -1.775 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.208 6.743 -1.482 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.570 9.928 -2.219 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.918 8.265 -1.733 1.00 0.00 H new ATOM 384 N THR A 25 -8.583 11.332 -1.601 1.00 0.00 N ATOM 385 CA THR A 25 -8.345 11.765 -0.233 1.00 0.00 C ATOM 386 C THR A 25 -9.486 11.312 0.682 1.00 0.00 C ATOM 387 O THR A 25 -9.269 10.455 1.536 1.00 0.00 O ATOM 388 CB THR A 25 -8.117 13.285 -0.207 1.00 0.00 C ATOM 389 OG1 THR A 25 -6.998 13.602 -1.010 1.00 0.00 O ATOM 390 CG2 THR A 25 -7.857 13.798 1.213 1.00 0.00 C ATOM 0 H THR A 25 -8.750 12.104 -2.246 1.00 0.00 H new ATOM 0 HA THR A 25 -7.441 11.295 0.155 1.00 0.00 H new ATOM 0 HB THR A 25 -9.020 13.762 -0.587 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.850 14.571 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.701 14.876 1.187 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.715 13.571 1.845 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.969 13.312 1.618 1.00 0.00 H new ATOM 398 N ASP A 26 -10.682 11.893 0.498 1.00 0.00 N ATOM 399 CA ASP A 26 -11.894 11.654 1.280 1.00 0.00 C ATOM 400 C ASP A 26 -11.768 12.192 2.709 1.00 0.00 C ATOM 401 O ASP A 26 -10.756 11.974 3.371 1.00 0.00 O ATOM 402 CB ASP A 26 -12.289 10.170 1.278 1.00 0.00 C ATOM 403 CG ASP A 26 -13.694 9.965 1.841 1.00 0.00 C ATOM 404 OD1 ASP A 26 -14.650 10.106 1.049 1.00 0.00 O ATOM 405 OD2 ASP A 26 -13.787 9.676 3.054 1.00 0.00 O ATOM 0 H ASP A 26 -10.832 12.579 -0.242 1.00 0.00 H new ATOM 0 HA ASP A 26 -12.697 12.208 0.793 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.243 9.781 0.261 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.572 9.601 1.869 1.00 0.00 H new ATOM 410 N VAL A 27 -12.816 12.868 3.196 1.00 0.00 N ATOM 411 CA VAL A 27 -12.880 13.340 4.571 1.00 0.00 C ATOM 412 C VAL A 27 -13.142 12.141 5.485 1.00 0.00 C ATOM 413 O VAL A 27 -12.222 11.673 6.153 1.00 0.00 O ATOM 414 CB VAL A 27 -13.934 14.455 4.716 1.00 0.00 C ATOM 415 CG1 VAL A 27 -14.005 14.948 6.169 1.00 0.00 C ATOM 416 CG2 VAL A 27 -13.596 15.646 3.809 1.00 0.00 C ATOM 0 H VAL A 27 -13.640 13.100 2.642 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.932 13.789 4.867 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.897 14.036 4.423 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -14.755 15.735 6.250 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.277 14.119 6.822 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.033 15.341 6.468 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.354 16.421 3.928 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.620 16.047 4.084 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.574 15.317 2.770 1.00 0.00 H new ATOM 426 N GLY A 28 -14.389 11.648 5.508 1.00 0.00 N ATOM 427 CA GLY A 28 -14.821 10.562 6.375 1.00 0.00 C ATOM 428 C GLY A 28 -14.948 11.060 7.814 1.00 0.00 C ATOM 429 O GLY A 28 -16.052 11.321 8.289 1.00 0.00 O ATOM 0 H GLY A 28 -15.134 12.006 4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.778 10.170 6.031 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.105 9.741 6.327 1.00 0.00 H new ATOM 433 N ALA A 29 -13.802 11.201 8.490 1.00 0.00 N ATOM 434 CA ALA A 29 -13.678 11.787 9.815 1.00 0.00 C ATOM 435 C ALA A 29 -12.300 12.443 9.910 1.00 0.00 C ATOM 436 O ALA A 29 -11.444 12.002 10.677 1.00 0.00 O ATOM 437 CB ALA A 29 -13.890 10.706 10.881 1.00 0.00 C ATOM 0 H ALA A 29 -12.906 10.896 8.109 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.438 12.549 9.987 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.796 11.149 11.872 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.885 10.275 10.769 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.140 9.924 10.761 1.00 0.00 H new ATOM 443 N GLY A 30 -12.087 13.485 9.095 1.00 0.00 N ATOM 444 CA GLY A 30 -10.806 14.159 8.947 1.00 0.00 C ATOM 445 C GLY A 30 -9.985 13.479 7.852 1.00 0.00 C ATOM 446 O GLY A 30 -9.874 12.253 7.832 1.00 0.00 O ATOM 0 H GLY A 30 -12.821 13.885 8.511 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.964 15.208 8.697 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.261 14.135 9.891 1.00 0.00 H new ATOM 450 N THR A 31 -9.418 14.277 6.939 1.00 0.00 N ATOM 451 CA THR A 31 -8.687 13.784 5.779 1.00 0.00 C ATOM 452 C THR A 31 -7.403 13.056 6.202 1.00 0.00 C ATOM 453 O THR A 31 -6.748 13.487 7.150 1.00 0.00 O ATOM 454 CB THR A 31 -8.348 14.949 4.836 1.00 0.00 C ATOM 455 OG1 THR A 31 -7.629 15.947 5.531 1.00 0.00 O ATOM 456 CG2 THR A 31 -9.602 15.568 4.213 1.00 0.00 C ATOM 0 H THR A 31 -9.458 15.295 6.991 1.00 0.00 H new ATOM 0 HA THR A 31 -9.323 13.071 5.254 1.00 0.00 H new ATOM 0 HB THR A 31 -7.736 14.543 4.031 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.417 16.683 4.920 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.314 16.387 3.554 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.135 14.810 3.639 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.251 15.948 5.002 1.00 0.00 H new ATOM 464 N PRO A 32 -7.017 11.974 5.502 1.00 0.00 N ATOM 465 CA PRO A 32 -5.772 11.260 5.744 1.00 0.00 C ATOM 466 C PRO A 32 -4.574 12.071 5.239 1.00 0.00 C ATOM 467 O PRO A 32 -4.730 13.036 4.492 1.00 0.00 O ATOM 468 CB PRO A 32 -5.914 9.941 4.980 1.00 0.00 C ATOM 469 CG PRO A 32 -6.798 10.331 3.797 1.00 0.00 C ATOM 470 CD PRO A 32 -7.749 11.358 4.407 1.00 0.00 C ATOM 0 HA PRO A 32 -5.594 11.091 6.806 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.948 9.556 4.654 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -6.376 9.166 5.592 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.215 10.755 2.980 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -7.335 9.473 3.393 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.047 12.102 3.668 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.661 10.882 4.766 1.00 0.00 H new HETATM 478 N NH2 A 33 -3.367 11.677 5.652 1.00 0.00 N TER 481 NH2 A 33 HETATM 482 C1 NAG A 300 6.898 -15.816 3.955 1.00 0.00 C HETATM 483 C2 NAG A 300 7.034 -16.845 2.823 1.00 0.00 C HETATM 484 C3 NAG A 300 6.085 -16.486 1.685 1.00 0.00 C HETATM 485 C4 NAG A 300 4.659 -16.402 2.220 1.00 0.00 C HETATM 486 C5 NAG A 300 4.585 -15.418 3.396 1.00 0.00 C HETATM 487 C6 NAG A 300 3.182 -15.347 4.007 1.00 0.00 C HETATM 488 C7 NAG A 300 9.320 -17.769 2.760 1.00 0.00 C HETATM 489 C8 NAG A 300 10.706 -17.660 2.133 1.00 0.00 C HETATM 490 N2 NAG A 300 8.400 -16.900 2.325 1.00 0.00 N HETATM 491 O3 NAG A 300 6.163 -17.453 0.659 1.00 0.00 O HETATM 492 O4 NAG A 300 3.787 -16.000 1.185 1.00 0.00 O HETATM 493 O5 NAG A 300 5.539 -15.783 4.407 1.00 0.00 O HETATM 494 O6 NAG A 300 2.807 -16.590 4.560 1.00 0.00 O HETATM 495 O7 NAG A 300 9.095 -18.618 3.622 1.00 0.00 O HETATM 0 HO6 NAG A 300 1.909 -16.519 4.945 1.00 0.00 H new HETATM 0 HO4 NAG A 300 2.868 -16.248 1.417 1.00 0.00 H new HETATM 0 HO3 NAG A 300 5.285 -17.551 0.234 1.00 0.00 H new HETATM 0 HN2 NAG A 300 8.673 -16.236 1.600 1.00 0.00 H new HETATM 0 H83 NAG A 300 10.632 -17.818 1.057 1.00 0.00 H new HETATM 0 H82 NAG A 300 11.116 -16.669 2.327 1.00 0.00 H new HETATM 0 H81 NAG A 300 11.362 -18.415 2.566 1.00 0.00 H new HETATM 0 H62 NAG A 300 3.157 -14.579 4.780 1.00 0.00 H new HETATM 0 H61 NAG A 300 2.463 -15.054 3.242 1.00 0.00 H new HETATM 0 H5 NAG A 300 4.823 -14.429 3.004 1.00 0.00 H new HETATM 0 H4 NAG A 300 4.355 -17.385 2.579 1.00 0.00 H new HETATM 0 H3 NAG A 300 6.372 -15.519 1.271 1.00 0.00 H new HETATM 0 H2 NAG A 300 6.776 -17.827 3.221 1.00 0.00 H new